[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate

C23H20ClNO6 — CID 46191120

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate
SMILESCC(C)=CC[C@@H](OC(=O)Nc1cccc(Cl)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H20ClNO6/c1-12(2)6-9-19(31-23(30)25-14-5-3-4-13(24)10-14)15-11-18(28)20-16(26)7-8-17(27)21(20)22(15)29/h3-8,10-11,19,26-27H,9H2,1-2H3,(H,25,30)/t19-/m1/s1
InChIKeyVNXDETQMUXKBQD-LJQANCHMSA-N
MW441.87 g/mol
LogP5.03
Rot. Bonds5

About [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate (PubChem CID 46191120) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate
PubChem CID46191120
Molecular FormulaC23H20ClNO6
Molecular Weight441.87 g/mol
Exact Mass441.10
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate
SMILESCC(C)=CC[C@@H](OC(=O)Nc1cccc(Cl)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H20ClNO6/c1-12(2)6-9-19(31-23(30)25-14-5-3-4-13(24)10-14)15-11-18(28)20-16(26)7-8-17(27)21(20)22(15)29/h3-8,10-11,19,26-27H,9H2,1-2H3,(H,25,30)/t19-/m1/s1
InChIKeyVNXDETQMUXKBQD-LJQANCHMSA-N
XLogP5.03
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
CID 71494875
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
methyl N-(3-chlorophenyl)carbamate
CID 16529
N-(3-chlorophenyl)-1-methylphosphanylformamide
CID 138970843
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
CID 14150192
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
[(2R)-5-(dimethylamino)pent-3-yn-2-yl] N-(3-chlorophenyl)carbamate
CID 15025145
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate (CID 46191120) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate is CC(C)=CC[C@@H](OC(=O)Nc1cccc(Cl)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate?
The InChIKey is VNXDETQMUXKBQD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20ClNO6/c1-12(2)6-9-19(31-23(30)25-14-5-3-4-13(24)10-14)15-11-18(28)20-16(26)7-8-17(27)21(20)22(15)29/h3-8,10-11,19,26-27H,9H2,1-2H3,(H,25,30)/t19-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate has a molecular weight of 441.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 46191120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).